7-hydroxy-10-deoxyeucommiol - Compound Card

7-hydroxy-10-deoxyeucommiol

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7-hydroxy-10-deoxyeucommiol

Structure
Zoomed Structure
  • Family: Plantae - Bignoniaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid
Canonical Smiles OCC[C@H]1[C@H](O)[C@@H](C(=C1CO)C)O
InChI InChI=1S/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s1
InChIKey QLBWALJPPIGYGK-VDAHYXPESA-N
Formula C9H16O4
HBA 4
HBD 4
MW 188.22
Rotatable Bonds 3
TPSA 80.92
LogP -0.97
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.78
Exact Mass 188.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Kigelia pinnata Bignoniaceae Plantae 70070

Showing of synonyms

  • Gouda YG, Abdel-baky AM, et al. (2003). Iridoids from Kigelia pinnata DC. Fruits. Phytochemistry,2003,63(8),887-892. [View] [PubMed]
Pubchem: 641677
Nmrshiftdb2: 20000460

No compound-protein relationship available.

Structure

SMILES: C1=CCCC1

Level: 0

Mol. Weight: 188.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.23
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.430
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.380
Plasma Protein Binding
24.28
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.980
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.670
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.430
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.510
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.410
Rat (Acute)
1.350
Rat (Chronic Oral)
2.520
Fathead Minnow
2.150
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
363.390
Hydration Free Energy
-18.140
Log(D) at pH=7.4
-1.490
Log(P)
-0.97
Log S
-0.39
Log(Vapor Pressure)
-7.84
Melting Point
101.51
pKa Acid
8.88
pKa Basic
5.49
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8833
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8833
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8682
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8682
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8330
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8330
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7389
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7389
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7337
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7337
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7283
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7283
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7221
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7221
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7196
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7196
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7192
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7192
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7162
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7162
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7136
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7136
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7080
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7080
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7026
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7026

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